2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile

C43H29F6N3O4 — CID 134287502

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(OC)cc2c2cc(OC)ccc21
InChIInChI=1S/C43H29F6N3O4/c1-53-27-5-9-36-32(17-27)33-18-28(54-2)6-10-37(33)51(36)40-15-24(22-50)31(23-13-25(42(44,45)46)16-26(14-23)43(47,48)49)21-41(40)52-38-11-7-29(55-3)19-34(38)35-20-30(56-4)8-12-39(35)52/h5-21H,1-4H3
InChIKeySVQVCZUFMPXFSY-UHFFFAOYSA-N
MW765.71 g/mol
LogP11.49
Rot. Bonds7

About 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile

2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile (PubChem CID 134287502) has the molecular formula C43H29F6N3O4 and a molecular weight of 765.71 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile
PubChem CID134287502
Molecular FormulaC43H29F6N3O4
Molecular Weight765.71 g/mol
Exact Mass765.21
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(OC)cc2c2cc(OC)ccc21
InChIInChI=1S/C43H29F6N3O4/c1-53-27-5-9-36-32(17-27)33-18-28(54-2)6-10-37(33)51(36)40-15-24(22-50)31(23-13-25(42(44,45)46)16-26(14-23)43(47,48)49)21-41(40)52-38-11-7-29(55-3)19-34(38)35-20-30(56-4)8-12-39(35)52/h5-21H,1-4H3
InChIKeySVQVCZUFMPXFSY-UHFFFAOYSA-N
XLogP11.49
TPSA70.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.71
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile (CID 134287502) is 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(OC)cc2c2cc(OC)ccc21.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile?
The InChIKey is SVQVCZUFMPXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F6N3O4/c1-53-27-5-9-36-32(17-27)33-18-28(54-2)6-10-37(33)51(36)40-15-24(22-50)31(23-13-25(42(44,45)46)16-26(14-23)43(47,48)49)21-41(40)52-38-11-7-29(55-3)19-34(38)35-20-30(56-4)8-12-39(35)52/h5-21H,1-4H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile?
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile has a molecular weight of 765.71 g/mol, XLogP of 11.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-dimethoxycarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134287502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).